Navigation

HEAS Data Platform · Materials Science Database

Pm5ScCd6

Alexandria ALEX

Alex-ID: agm006084809 · Space group: Cmmm (#65)

Basic Information

Formula
Pm5ScCd6
Alex-ID
agm006084809
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.75
ų
Cell a
5.3183
Å
Cell b
7.6378
Å
Cell c
8.4482
Å
α angle
90.00
°
β angle
71.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5ScCd6
Sc
1.00 · 8.3%
Pm
5.00 · 41.7%
Cd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.2983
eV/atom
Corrected total energy
-39.2059
eV
Raw total energy
-39.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
14.6143
Total magnetisation
1.9237
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

ScCd PmCd

Computed at

2023-09-18 14:47:48.386781

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006084809).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006084809
data_agm006084809
_cell_length_a     5.31833
_cell_length_b     7.63784
_cell_length_c     8.44823
_cell_angle_alpha  89.99995
_cell_angle_beta   71.66611
_cell_angle_gamma  89.99984
_cell_volume       325.75175
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Pm1 Pm 0.67096 0.50000 0.65790 1.00000
  Pm2 Pm 0.33436 1.00000 0.33151 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.66564 0.00000 0.66849 1.00000
  Pm5 Pm 0.32904 0.50000 0.34210 1.00000
  Cd1 Cd 0.84096 0.76065 0.31828 1.00000
  Cd2 Cd 0.84095 0.23935 0.31828 1.00000
  Cd3 Cd 0.50001 0.23749 1.00000 1.00000
  Cd4 Cd 0.49999 0.76251 0.00000 1.00000
  Cd5 Cd 0.15905 0.76065 0.68172 1.00000
  Cd6 Cd 0.15904 0.23935 0.68172 1.00000
Get direct link